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Generating Periodic Grain Boundary Structures: Algorithm and Open-Source Python Library
Jianli Cheng, Jian Luo, Kesong Yang
An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The softw…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
Interfacial Multiferroics of TiO2/PbTiO3 Heterostructure Driven by Ferroelectric Polarization Discontinuity
Fang Wang, Zhaohui Ren, He Tian +6
Novel phenomena appear when two different oxide materials are combined together to form an interface. For example, at the interface of LaAlO3/SrTiO3, two dimensional conductive sta…
Modeling Disordered Materials with a High Throughput ab-initio Approach
Keson Yang, Corey Oses, Stefano Curtarolo
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated…
Creating Two-Dimensional Electron Gas in Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure
Safdar Nazir, Jianli Cheng, Kesong Yang
We studied strain-induced polarization and resulting conductivity in the nonpolar/nonpolar CaZrO3/SrTiO3 (CZO/STO) heterostructure (HS) system by means of first-principles electron…
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…
Origin of the different conductive behavior in pentavalent-ion-doped anatase and rutile TiO
Kesong Yang, Ying Dai, Baibiao Huang +1
The electronic properties of pentavalent-ion (Nb, Ta, and I) doped anatase and rutile TiO are studied using spin-polarized GGA+\emph{U} calculations. Our c…
Review of the Structural Stability, Electronic and Magnetic Properties of Nonmetal-Doped TiO from First-Principles Calculations
Kesong Yang, Ying Dai, Baibiao Huang
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-dop…
First-principles characterization of ferromagnetism in N-doped SrTiO3 and BaTiO3
Kesong Yang, Ying Dai, Baibiao Huang
The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads t…
Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2
Kesong Yang, Ying Dai, Baibiao Huang +1
We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 7…